(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid

C40H59N5O10 — CID 155899138

About (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid

(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid (PubChem CID 155899138) has the molecular formula C40H59N5O10 and a molecular weight of 769.94 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
• PubChem CID: 155899138
• Molecular Formula: C40H59N5O10
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.43
• IUPAC Name: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C
• InChI: InChI=1S/C40H59N5O10/c1-23(2)34(44-38(53)35(24(3)4)45-39(54)55-40(6,7)8)37(52)43-28(19-26-15-11-9-12-16-26)30(46)21-32(48)41-25(5)36(51)42-29(31(47)22-33(49)50)20-27-17-13-10-14-18-27/h9-18,23-25,28-31,34-35,46-47H,19-22H2,1-8H3,(H,41,48)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,49,50)/t25-,28-,29-,30-,31-,34-,35-/m0/s1
• InChIKey: BPPITIYBZVXXOB-LGKMCVRHSA-N
• XLogP: 2.22
• TPSA: 232.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?

The IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid (CID 155899138) is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid.

What is the SMILES notation for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?

The canonical SMILES for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C.

What is the InChIKey of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?

The InChIKey is BPPITIYBZVXXOB-LGKMCVRHSA-N. The full InChI is InChI=1S/C40H59N5O10/c1-23(2)34(44-38(53)35(24(3)4)45-39(54)55-40(6,7)8)37(52)43-28(19-26-15-11-9-12-16-26)30(46)21-32(48)41-25(5)36(51)42-29(31(47)22-33(49)50)20-27-17-13-10-14-18-27/h9-18,23-25,28-31,34-35,46-47H,19-22H2,1-8H3,(H,41,48)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,49,50)/t25-,28-,29-,30-,31-,34-,35-/m0/s1.

What are the key properties of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?

(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid has a molecular weight of 769.94 g/mol, XLogP of 2.22, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 155899138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).